CID 3025519

103829-04-5

Structural Information

Molecular Formula
C18H10Cl2N6O7
SMILES
C1=CC(=C(C=C1NC(=O)NC(=O)C2=C(C=C(C=C2)Cl)[N+](=O)[O-])[N+](=O)[O-])OC3=NC=C(C=N3)Cl
InChI
InChI=1S/C18H10Cl2N6O7/c19-9-1-3-12(13(5-9)25(29)30)16(27)24-17(28)23-11-2-4-15(14(6-11)26(31)32)33-18-21-7-10(20)8-22-18/h1-8H,(H2,23,24,27,28)
InChIKey
MZFBGRGYNPVDFS-UHFFFAOYSA-N
Compound name
4-chloro-N-[[4-(5-chloropyrimidin-2-yl)oxy-3-nitrophenyl]carbamoyl]-2-nitrobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

491.9988 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 493.00608 203.9
[M+Na]+ 514.98802 206.1
[M-H]- 490.99152 209.7
[M+NH4]+ 510.03262 205.7
[M+K]+ 530.96196 194.7
[M+H-H2O]+ 474.99606 202.3
[M+HCOO]- 536.99700 217.4
[M+CH3COO]- 551.01265 225.1
[M+Na-2H]- 512.97347 210.9
[M]+ 491.99825 204.6
[M]- 491.99935 204.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe